/*****************************************************************************/
/*                                                                           */
/*   Copyright (C) The University of Texas at Austin                         */
/*                                                                           */
/*     Author:     Vinay Siddavanahalli <skvinay@cs.utexas.edu>   2004-2005  */
/*                                                                           */
/*     Principal Investigator: Chandrajit Bajaj <bajaj@ices.utexas.edu>      */
/*                                                                           */
/*         Professor of Computer Sciences,                                   */
/*         Computational and Applied Mathematics Chair in Visualization,     */
/*         Director, Computational Visualization Center (CVC),               */
/*         Institute of Computational Engineering and Sciences (ICES)        */
/*         The University of Texas at Austin,                                */
/*         201 East 24th Street, ACES 2.324A,                                */
/*         1 University Station, C0200                                       */
/*         Austin, TX 78712-0027                                             */
/*         http://www.cs.utexas.edu/~bajaj                                   */
/*                                                                           */
/*         http://www.ices.utexas.edu/CVC                                    */
/*  This software comes with a license. Using this code implies that you     */
/*  read, understood and agreed to all the terms and conditions in that      */
/*  license.                                                                 */
/*                                                                           */
/*  We request that you agree to acknowledge the use of the software that    */
/*  results in any published work, including scientific papers, films and    */
/*  videotapes by citing the reference listed below                          */
/*                                                                           */
/*    C. Bajaj, P. Djeu, V. Siddavanahalli, A. Thane,                        */
/*    Interactive Visual Exploration of Large Flexible Multi-component       */
/*    Molecular Complexes,                                                   */
/*    Proc. of the Annual IEEE Visualization Conference, October 2004,       */
/*    Austin, Texas, IEEE Computer Society Press, pp. 243-250.               */
/*                                                                           */
/*****************************************************************************/
#ifndef ELEMENT_INFORMATION_H
#define ELEMENT_INFORMATION_H

#include <QString>

namespace PBVP {

typedef struct _ElementInformation 
{
	QString			atomName;
	QString			residueName;
	float			radius;
	float			red;
	float			green;
	float			blue;
	int				hydrophobicity;
	double			perResidueHydrophobicity;
	float			solventEnlargedRadius;
	int             residueIndex;
	float			charge;
} ElementInformation;

// 
// Per atom hydrophobicity table :
//
//		Given by Prof Rossky, L Kapcha. UTexas
//
// Per residue hydrophobicity table :
//
//		The hydrophobicities given are the "Scaled" values from computational log(P) 
//		determinations by the "Small Fragment Approach" (see, "Development of Hydrophobicity 
//		Parameters to Analyze Proteins Which Bear Post- or Cotranslational 
//		Modifications" Black, S.D. and Mould, D.R. (1991) Anal. Biochem. 193, 72-82). 
//		The equation used to scale raw log(P) values to the scaled values given is as follows: 
//		Scaled Parameters = (Raw Parameters + 2.061)/4.484 .
//
static const int MAX_BIOCHEM_ELEMENTS = 258;

static const ElementInformation defaultInformation={" XX ", "XXX", 2.0f, 1.0f, 0.5f, 0.25f, 0, 0, 0, 0, 0 };

/*********************************************************/
/*                                                       */
/* This table was provided by L Kapcha, Dr. P Rossky     */
/*                                                       */
/* We store indices to this table from the atoms. If we  */
/* do not find the atom residue pair in this table, it   */
/* assigned a value 1. In this case, the information is  */
/* explicitely assigned by allocating memory only when   */
/* required. Hopefully this will save some space.        */
/*                                                       */
/*********************************************************/
static const ElementInformation elementTable[MAX_BIOCHEM_ELEMENTS] =
{
	{"XXXX", "XXX", 1.500f, 0.0f, 0.0f, 1.0f,  1,   0.000, 0.000f, 0, 0 },

	{" N  ", "ALA", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.232, 2.230f, 1, -0.4157f },
	{" CA ", "ALA", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.232, 2.860f, 1,  0.0337f },
	{" C  ", "ALA", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.232, 2.040f, 1,  0.5973f },
	{" O  ", "ALA", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.232, 1.520f, 1, -0.5679f },
	{" CB ", "ALA", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.232, 2.670f, 1, -0.1825f },
                                                                        
	{" N  ", "ARG", 1.625f, 0.0f, 0.0f, 1.0f,  1,   1.000, 2.230f, 2, -0.3479f },
	{" CA ", "ARG", 1.750f, 0.3f, 0.3f, 0.3f, -1,   1.000, 2.860f, 2, -0.2637f },
	{" C  ", "ARG", 1.875f, 0.3f, 0.3f, 0.3f,  1,   1.000, 2.040f, 2,  0.7341f },
	{" O  ", "ARG", 1.480f, 1.0f, 0.0f, 0.0f,  1,   1.000, 1.520f, 2, -0.5894f },
	{" CB ", "ARG", 1.750f, 0.3f, 0.3f, 0.3f, -1,   1.000, 2.670f, 2, -0.0007f },
	{" CG ", "ARG", 1.750f, 0.3f, 0.3f, 0.3f, -1,   1.000, 2.460f, 2,  0.0390f },
	{" CD ", "ARG", 1.750f, 0.3f, 0.3f, 0.3f, -1,   1.000, 2.440f, 2,  0.0486f },
	{" NE ", "ARG", 1.625f, 0.2f, 0.2f, 1.0f,  1,   1.000, 2.130f, 2, -0.5295f },
	{" CZ ", "ARG", 1.125f, 0.3f, 0.3f, 0.3f,  1,   1.000, 2.800f, 2,  0.8076f },
	{" NH1", "ARG", 1.625f, 0.2f, 0.2f, 1.0f,  1,   1.000, 2.130f, 2, -0.8627f },
	{" NH2", "ARG", 1.625f, 0.2f, 0.2f, 1.0f,  1,   1.000, 2.130f, 2, -0.8627f },
                                                                        
	{" N  ", "ASN", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.528, 2.230f, 3, -0.4157f },
	{" CA ", "ASN", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.528, 2.860f, 3,  0.0143f },
	{" C  ", "ASN", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.528, 2.040f, 3,  0.5973f },
	{" O  ", "ASN", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.528, 1.520f, 3, -0.5679f },
	{" CB ", "ASN", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.528, 2.670f, 3, -0.2041f },
	{" CG ", "ASN", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.528, 1.980f, 3,  0.7130f },
	{" OD1", "ASN", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.528, 1.420f, 3, -0.5931f },
	{" ND2", "ASN", 1.625f, 0.2f, 0.2f, 1.0f,  1,   0.528, 2.150f, 3, -0.9191f },
                                                                        
	{" N  ", "ASP", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.944, 2.230f, 4, -0.5163f },
	{" CA ", "ASP", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.944, 2.860f, 4,  0.0381f },
	{" C  ", "ASP", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.944, 2.040f, 4,  0.5366f },
	{" O  ", "ASP", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.944, 1.520f, 4, -0.5819f },
	{" CB ", "ASP", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.944, 2.670f, 4, -0.0303f },
	{" CG ", "ASP", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.944, 1.980f, 4,  0.7994f },
	{" OD1", "ASP", 1.480f, 1.0f, 1.0f, 1.0f,  1,   0.944, 1.420f, 4, -0.8014f },
	{" OD2", "ASP", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.944, 1.420f, 4, -0.8014f },
                                                                        
	{" N  ", "CYS", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.360, 2.230f, 5, -0.4157f },
	{" CA ", "CYS", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.360, 2.860f, 5,  0.0213f },
	{" C  ", "CYS", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.360, 2.040f, 5,  0.5973f },
	{" O  ", "CYS", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.360, 1.520f, 5, -0.5679f },
	{" CB ", "CYS", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.360, 2.670f, 5, -0.1231f },
	{" SG ", "CYS", 1.775f, 1.0f, 1.0f, 0.0f,  1,  -0.360, 2.000f, 5, -0.8844f },
                                                                        
	{" N  ", "GLN", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.498, 2.230f, 6, -0.4157f },
	{" CA ", "GLN", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.498, 2.860f, 6, -0.0031f },
	{" C  ", "GLN", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.498, 2.040f, 6,  0.5973f },
	{" O  ", "GLN", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.498, 1.520f, 6, -0.5679f },
	{" CB ", "GLN", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.498, 2.670f, 6, -0.0036f },
	{" CG ", "GLN", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.498, 2.460f, 6, -0.0645f },
	{" CD ", "GLN", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.498, 1.980f, 6,  0.6951f },
	{" OE1", "GLN", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.498, 1.420f, 6, -0.6086f },
	{" NE2", "GLN", 1.625f, 0.2f, 0.2f, 1.0f,  1,   0.498, 2.150f, 6, -0.9407f },
                                                                        
	{" N  ", "GLU", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.914, 2.230f, 7, -0.5163f },
	{" CA ", "GLU", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.914, 2.860f, 7,  0.0397f },
	{" C  ", "GLU", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.914, 2.040f, 7,  0.5366f },
	{" O  ", "GLU", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.914, 1.520f, 7, -0.5819f },
	{" CB ", "GLU", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.914, 2.670f, 7,  0.0560f },
	{" CG ", "GLU", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.914, 2.460f, 7,  0.0136f },
	{" CD ", "GLU", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.914, 1.980f, 7,  0.8054f },
	{" OE1", "GLU", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.914, 1.420f, 7, -0.8188f },
	{" OE2", "GLU", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.914, 1.420f, 7, -0.8188f },
                                                                        
	{" N  ", "GLY", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.002, 2.230f, 8, -0.4157f },
	{" CA ", "GLY", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.002, 2.380f, 8, -0.0252f },
	{" C  ", "GLY", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.002, 2.040f, 8,  0.5973f },
	{" O  ", "GLY", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.002, 1.520f, 8, -0.5679f },
                                                                        
	{" N  ", "HIS", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.670, 2.230f, 9, -0.4157f },
	{" CA ", "HIS", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.670, 2.860f, 9,  0.0188f },
	{" C  ", "HIS", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.670, 2.040f, 9,  0.5973f },
	{" O  ", "HIS", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.670, 1.520f, 9, -0.5679f },
	{" CB ", "HIS", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.670, 2.670f, 9, -0.0462f },
	{" CG ", "HIS", 1.775f, 0.3f, 0.3f, 0.3f, -1,   0.670, 2.460f, 9, -0.0462f },
	{" ND1", "HIS", 1.625f, 0.2f, 0.2f, 1.0f,  1,   0.670, 2.310f, 9, -0.3811f },
	{" CD2", "HIS", 1.775f, 0.3f, 0.3f, 0.3f, -1,   0.670, 1.780f, 9,  0.1292f },
	{" CE1", "HIS", 1.775f, 0.3f, 0.3f, 0.3f,  1,   0.670, 1.780f, 9,  0.2057f },
	{" NE2", "HIS", 1.625f, 0.2f, 0.2f, 1.0f,  1,   0.670, 2.310f, 9, -0.5727f },
                                                                        
	{" N  ", "ILE", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.886, 2.230f,10, -0.4157f },
	{" CA ", "ILE", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.860f,10, -0.0597f },
	{" C  ", "ILE", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.886, 2.040f,10,  0.5973f },
	{" O  ", "ILE", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.886, 1.520f,10, -0.5673f },
	{" CB ", "ILE", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.670f,10, -0.1102f },
	{" CG1", "ILE", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.460f,10, -0.0430f },
	{" CG2", "ILE", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.460f,10, -0.3204f },
	{" CD1", "ILE", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.440f,10, -0.0660f },
                                                                        
	{" N  ", "LEU", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.886, 2.230f,11, -0.4157f },
	{" CA ", "LEU", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.860f,11, -0.0518f },
	{" C  ", "LEU", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.886, 2.040f,11,  0.5973f },
	{" O  ", "LEU", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.886, 1.520f,11, -0.5679f },
	{" CB ", "LEU", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.670f,11, -0.1102f },
	{" CG ", "LEU", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.460f,11,  0.3531f },
	{" CD1", "LEU", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.440f,11, -0.4121f },
	{" CD2", "LEU", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.886, 2.440f,11, -0.4121f },
                                                                        
	{" N  ", "LYS", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.434, 2.230f,12, -0.3479f },
	{" CA ", "LYS", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.434, 2.860f,12, -0.2400f },
	{" C  ", "LYS", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.434, 2.040f,12,  0.7341f },
	{" O  ", "LYS", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.434, 1.520f,12, -0.5894f },
	{" CB ", "LYS", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.434, 2.670f,12, -0.0094f },
	{" CG ", "LYS", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.434, 2.460f,12,  0.0187f },
	{" CD ", "LYS", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.434, 2.440f,12, -0.0479f },
	{" CE ", "LYS", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.434, 2.800f,12, -0.0143f },
	{" NZ ", "LYS", 1.625f, 0.2f, 0.2f, 1.0f,  1,   0.434, 2.130f,12, -0.3854f },
                                                                        
	{" N  ", "MET", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.676, 2.230f,13, -0.4157f },
	{" CA ", "MET", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.676, 2.860f,13, -0.0237f },
	{" C  ", "MET", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.676, 2.040f,13,  0.5973f },
	{" O  ", "MET", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.676, 1.520f,13, -0.5679f },
	{" CB ", "MET", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.676, 2.670f,13,  0.0342f },
	{" CG ", "MET", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.676, 2.460f,13,  0.0018f },
	{" SD ", "MET", 1.775f, 1.0f, 1.0f, 0.0f,  1,  -0.676, 2.000f,13, -0.2737f },
	{" CE ", "MET", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.676, 2.100f,13, -0.0536f },
                                                                        
	{" N  ", "PHE", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -1.000, 2.230f,14, -0.4157f },
	{" CA ", "PHE", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.860f,14, -0.0024f },
	{" C  ", "PHE", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -1.000, 2.040f,14,  0.5973f },
	{" O  ", "PHE", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -1.000, 1.520f,14, -0.5679f },
	{" CB ", "PHE", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.670f,14, -0.0343f },
	{" CG ", "PHE", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.460f,14,  0.0118f },
	{" CD1", "PHE", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.000f,14, -0.1256f },
	{" CD2", "PHE", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.000f,14, -0.1256f },
	{" CE1", "PHE", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.000f,14, -0.1704f },
	{" CE2", "PHE", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.000f,14, -0.1704f },
	{" CZ ", "PHE", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -1.000, 2.000f,14, -0.1702f },
                                                                        
	{" N  ", "PRO", 1.625f, 0.0f, 0.0f, 1.0f, -1,  -0.422, 2.230f,15, -0.2548f },
	{" CA ", "PRO", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.422, 2.860f,15, -0.0266f },
	{" C  ", "PRO", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.422, 2.040f,15, -0.5748f },
	{" O  ", "PRO", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.422, 1.520f,15, -0.2548f },
	{" CB ", "PRO", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.422, 1.980f,15, -0.0070f },
	{" CG ", "PRO", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.422, 1.980f,15,  0.0189f },
	{" CD ", "PRO", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.422, 1.980f,15,  0.0192f },
                                                                        
	{" N  ", "SER", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.282, 2.230f,16, -0.4157f },
	{" CA ", "SER", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.282, 2.860f,16, -0.0249f },
	{" C  ", "SER", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.282, 2.040f,16,  0.5973f },
	{" O  ", "SER", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.282, 1.520f,16, -0.5679f },
	{" CB ", "SER", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.282, 2.670f,16,  0.2117f },
	{" OG ", "SER", 1.560f, 1.0f, 0.0f, 0.0f,  1,   0.282, 1.640f,16, -0.6546f },
                                                                        
	{" N  ", "THR", 1.625f, 0.0f, 0.0f, 1.0f,  1,   0.100, 2.230f,17, -0.4157f },
	{" CA ", "THR", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.100, 2.860f,17, -0.0389f },
	{" C  ", "THR", 1.875f, 0.3f, 0.3f, 0.3f,  1,   0.100, 2.040f,17,  0.5973f },
	{" O  ", "THR", 1.480f, 1.0f, 0.0f, 0.0f,  1,   0.100, 1.520f,17, -0.5679f },
	{" CB ", "THR", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.100, 2.670f,17,  0.3654f },
	{" OG1", "THR", 1.560f, 1.0f, 0.0f, 0.0f,  1,   0.100, 1.640f,17, -0.6761f },
	{" CG2", "THR", 1.750f, 0.3f, 0.3f, 0.3f, -1,   0.100, 2.460f,17, -0.2438f },
                                                                        
	{" N  ", "TRP", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.756, 2.230f,18, -0.4157f },
	{" CA ", "TRP", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 2.860f,18, -0.0275f },
	{" C  ", "TRP", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.756, 2.040f,18,  0.5973f },
	{" O  ", "TRP", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.756, 1.520f,18,  0.5679f },
	{" CB ", "TRP", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 2.670f,18, -0.0050f },
	{" CG ", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 2.460f,18, -0.1415f },
	{" CD1", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 1.780f,18, -0.1638f },
	{" CD2", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 1.780f,18,  0.1243f },
	{" NE1", "TRP", 1.625f, 0.2f, 0.2f, 1.0f,  1,  -0.756, 2.400f,18, -0.3418f },
	{" CE2", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 1.780f,18,  0.1380f },
	{" CE3", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 1.780f,18, -0.2387f },
	{" CZ2", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 1.780f,18, -0.2601f },
	{" CZ3", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 1.780f,18, -0.1972f },
	{" CH2", "TRP", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.756, 1.780f,18, -0.1134f },
                                                                        
	{" N  ", "TYR", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.760, 2.230f,19, -0.4157f },
	{" CA ", "TYR", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.860f,19, -0.0014f },
	{" C  ", "TYR", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.760, 2.040f,19,  0.5973f },
	{" O  ", "TYR", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.760, 1.520f,19, -0.5679f },
	{" CB ", "TYR", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.670f,19, -0.0152f },
	{" CG ", "TYR", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.460f,19, -0.0011f },
	{" CD1", "TYR", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.000f,19, -0.1906f },
	{" CD2", "TYR", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.000f,19, -0.1906f },
	{" CE1", "TYR", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.000f,19, -0.2341f },
	{" CE2", "TYR", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.000f,19, -0.2341f },
	{" CZ ", "TYR", 1.775f, 0.3f, 0.3f, 0.3f, -1,  -0.760, 2.000f,19,  0.3226f },
	{" OH ", "TYR", 1.535f, 1.0f, 0.0f, 0.0f,  1,  -0.760, 1.850f,19, -0.5579f },
                                                                        
	{" N  ", "VAL", 1.625f, 0.0f, 0.0f, 1.0f,  1,  -0.650, 2.230f,20, -0.4157f },
	{" CA ", "VAL", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.650, 2.860f,20, -0.0875f },
	{" C  ", "VAL", 1.875f, 0.3f, 0.3f, 0.3f,  1,  -0.650, 2.040f,20,  0.5973f },
	{" O  ", "VAL", 1.480f, 1.0f, 0.0f, 0.0f,  1,  -0.650, 1.520f,20, -0.5679f },
	{" CB ", "VAL", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.650, 2.670f,20,  0.2985f },
	{" CG1", "VAL", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.650, 2.460f,20, -0.3192f },
	{" CG2", "VAL", 1.750f, 0.3f, 0.3f, 0.3f, -1,  -0.650, 2.460f,20, -0.3192f },
                                                                        
	{" P  ", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" O1P", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" O2P", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" O5*", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C5*", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" C4*", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" O4*", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C3*", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" O3*", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C2*", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" O2*", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C1*", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" N9 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C8 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" N7 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C5 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" C6 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" N6 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" N1 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C2 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
	{" N3 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.225, 1.675f,21, 0 },
	{" C4 ", "  A", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.225, 1.675f,21, 0 },
                                                                        
	{" P  ", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" O1P", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" O2P", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" O5*", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" C5*", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" C4*", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" O4*", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" C3*", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" O3*", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" C2*", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" O2*", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" C1*", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" N1 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" C2 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" O2 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" N3 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" C4 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" N4 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.262, 1.675f,22, 0 },
	{" C5 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
	{" C6 ", "  C", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.262, 1.675f,22, 0 },
                                                                        
	{" P  ", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" O1P", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" O2P", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" O5*", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C5*", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" C4*", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" O4*", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C3*", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" O3*", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C2*", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" O2*", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C1*", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" N9 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C8 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" N7 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C5 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" C6 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" O6 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" N1 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C2 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	{" N2 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" N3 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -4.210, 1.675f,23, 0 },
	{" C4 ", "  G", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -4.210, 1.675f,23, 0 },
	                                                                
	{" P  ", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" O1P", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" O2P", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" O5*", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" C5*", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" C4*", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" O4*", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" C3*", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" O3*", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" C2*", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" O2*", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" C1*", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" N1 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" C2 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" O2 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" N3 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" C4 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" O4 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f,  1,  -3.286, 1.675f,25, 0 },
	{" C5 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
	{" C6 ", "  U", 1.675f, 1.0f, 1.0f, 0.0f, -1,  -3.286, 1.675f,25, 0 },
    {" N", "", 1.55f, 0.0f, 0.0f, 1.0f,  1,  0.0, 0.0f, 0, 0 },
	{" C", "", 1.7f, 0.3f, 0.3f, 0.3f,  1,  0.0, 0.0f, 0, 0 },
	{" O", "", 1.52f, 1.0f, 0.0f, 0.0f,  1, 0.0, 0.0f, 0, 0 },
	{" S", "", 1.8f, 0.0f, 0.0f, 0.0f, 1, 0.0, 0.0f, 0, 0},
	{" P", "", 1.8f, 0.0f, 0.0f, 0.0f, 1, 0.0, 0.0f, 0, 0}
};

}; // end namespace

#endif
